smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN/C=C/C=C/[NH2+]CC(C)C 238149031 572954592 /nfs/dbraw/zinc/95/45/92/572954592.db2.gz DOTROUBBHBTYOM-KQQUZDAGSA-N 1 3 196.338 2.505 10 0 AFAEHO